3,3-dibromo-2-methylprop-2-enoic acid

C4H4Br2O2 — CID 5324787

IUPAC3,3-dibromo-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)
InChIKeyDHRREYDFHOXGAU-UHFFFAOYSA-N
MW243.88 g/mol
LogP2.09
Rot. Bonds1

About 3,3-dibromo-2-methylprop-2-enoic acid

3,3-dibromo-2-methylprop-2-enoic acid (PubChem CID 5324787) has the molecular formula C4H4Br2O2 and a molecular weight of 243.88 g/mol. Its IUPAC name is 3,3-dibromo-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-dibromo-2-methylprop-2-enoic acid
PubChem CID5324787
Molecular FormulaC4H4Br2O2
Molecular Weight243.88 g/mol
Exact Mass241.86
IUPAC Name3,3-dibromo-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)
InChIKeyDHRREYDFHOXGAU-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.88
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-methylprop-2-enoic acid?
The IUPAC name of 3,3-dibromo-2-methylprop-2-enoic acid (CID 5324787) is 3,3-dibromo-2-methylprop-2-enoic acid.
What is the SMILES notation for 3,3-dibromo-2-methylprop-2-enoic acid?
The canonical SMILES for 3,3-dibromo-2-methylprop-2-enoic acid is CC(C(=O)O)=C(Br)Br.
What is the InChIKey of 3,3-dibromo-2-methylprop-2-enoic acid?
The InChIKey is DHRREYDFHOXGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8).
What are the key properties of 3,3-dibromo-2-methylprop-2-enoic acid?
3,3-dibromo-2-methylprop-2-enoic acid has a molecular weight of 243.88 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-methylprop-2-enoic acid is sourced from PubChem (CID 5324787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).